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2045277-02-7 | (2E)-3-(isoquinolin-4-yl)prop-2-enoic acid
CAS No: 2045277-02-7 Catalog No: AG01EM66 MDL No:MFCD02186508
Product Description
Catalog Number:
AG01EM66
Chemical Name:
(2E)-3-(isoquinolin-4-yl)prop-2-enoic acid
CAS Number:
2045277-02-7
Molecular Formula:
C12H9NO2
Molecular Weight:
199.2054
MDL Number:
MFCD02186508
IUPAC Name:
(E)-3-isoquinolin-4-ylprop-2-enoic acid
InChI:
InChI=1S/C12H9NO2/c14-12(15)6-5-10-8-13-7-9-3-1-2-4-11(9)10/h1-8H,(H,14,15)/b6-5+
InChI Key:
VAYIJIGCUZLGRC-AATRIKPKSA-N
SMILES:
OC(=O)/C=C/c1cncc2c1cccc2
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
199.063g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
199.209g/mol
Monoisotopic Mass:
199.063g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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